2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate

C59H100N5O19PS2 — CID 158428174

About 2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate

2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate (PubChem CID 158428174) has the molecular formula C59H100N5O19PS2 and a molecular weight of 1278.57 g/mol. Its IUPAC name is 2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate.

Molecular Properties

• Compound Name: 2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate
• PubChem CID: 158428174
• Molecular Formula: C59H100N5O19PS2
• Molecular Weight: 1278.57 g/mol
• Exact Mass: 1277.62
• IUPAC Name: 2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate
• SMILES: CC(=O)NC1C(OCCCCC(=O)CCCOCCOCCOCCn2cc(CNC(=O)CCC(C)(C)SSc3ccccc3CCOP(=O)(OC(C)[C@H]3O[C@@H](C)C[C@H]3OC(C)C)O[C@@H]3C[C@H](C)O[C@@H]3C(C)OC(C)C)nn2)OC(CO)C(O)C1O
• InChI: InChI=1S/C59H100N5O19PS2/c1-38(2)77-42(7)56-49(34-41(6)79-56)83-84(71,82-43(8)57-48(78-39(3)4)33-40(5)80-57)76-27-22-45-17-12-13-20-51(45)85-86-59(10,11)23-21-52(68)60-35-46-36-64(63-62-46)24-28-73-30-32-74-31-29-72-25-16-19-47(67)18-14-15-26-75-58-53(61-44(9)66)55(70)54(69)50(37-65)81-58/h12-13,17,20,36,38-43,48-50,53-58,65,69-70H,14-16,18-19,21-35,37H2,1-11H3,(H,60,68)(H,61,66)/t40-,41-,42?,43?,48+,49+,50?,53?,54?,55?,56+,57+,58?,84?/m0/s1
• InChIKey: VPCSEPAFGWJGRS-QBPPMXFHSA-N
• XLogP: 6.84
• TPSA: 294.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1278.57
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate?

The IUPAC name of 2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate (CID 158428174) is 2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate.

What is the SMILES notation for 2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate?

The canonical SMILES for 2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate is CC(=O)NC1C(OCCCCC(=O)CCCOCCOCCOCCn2cc(CNC(=O)CCC(C)(C)SSc3ccccc3CCOP(=O)(OC(C)[C@H]3O[C@@H](C)C[C@H]3OC(C)C)O[C@@H]3C[C@H](C)O[C@@H]3C(C)OC(C)C)nn2)OC(CO)C(O)C1O.

What is the InChIKey of 2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate?

The InChIKey is VPCSEPAFGWJGRS-QBPPMXFHSA-N. The full InChI is InChI=1S/C59H100N5O19PS2/c1-38(2)77-42(7)56-49(34-41(6)79-56)83-84(71,82-43(8)57-48(78-39(3)4)33-40(5)80-57)76-27-22-45-17-12-13-20-51(45)85-86-59(10,11)23-21-52(68)60-35-46-36-64(63-62-46)24-28-73-30-32-74-31-29-72-25-16-19-47(67)18-14-15-26-75-58-53(61-44(9)66)55(70)54(69)50(37-65)81-58/h12-13,17,20,36,38-43,48-50,53-58,65,69-70H,14-16,18-19,21-35,37H2,1-11H3,(H,60,68)(H,61,66)/t40-,41-,42?,43?,48+,49+,50?,53?,54?,55?,56+,57+,58?,84?/m0/s1.

What are the key properties of 2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate?

2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate has a molecular weight of 1278.57 g/mol, XLogP of 6.84, 43 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[[1-[2-[2-[2-[8-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-oxooctoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-2-methyl-5-oxopentan-2-yl]disulfanyl]phenyl]ethyl [(2R,3R,5S)-5-methyl-2-(1-propan-2-yloxyethyl)oxolan-3-yl] 1-[(2S,3R,5S)-5-methyl-3-propan-2-yloxyoxolan-2-yl]ethyl phosphate is sourced from PubChem (CID 158428174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).